methyl 1-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carboxylate

C20H20N2O4S — CID 30093547

IUPACmethyl 1-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(CC(=O)c2cc(C)n(Cc3cccs3)c2C)c1
InChIInChI=1S/C20H20N2O4S/c1-13-9-17(14(2)22(13)11-16-5-4-8-27-16)18(23)12-21-10-15(20(25)26-3)6-7-19(21)24/h4-10H,11-12H2,1-3H3
InChIKeyVHHMDOSZAGYQKU-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.05
Rot. Bonds6

About methyl 1-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carboxylate

methyl 1-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carboxylate (PubChem CID 30093547) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is methyl 1-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carboxylate
PubChem CID30093547
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Namemethyl 1-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(CC(=O)c2cc(C)n(Cc3cccs3)c2C)c1
InChIInChI=1S/C20H20N2O4S/c1-13-9-17(14(2)22(13)11-16-5-4-8-27-16)18(23)12-21-10-15(20(25)26-3)6-7-19(21)24/h4-10H,11-12H2,1-3H3
InChIKeyVHHMDOSZAGYQKU-UHFFFAOYSA-N
XLogP3.05
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carboxylate with MolForge

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Related Compounds

[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate
CID 7696110
2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
CID 2998745
2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4015061
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 8011058
ethyl 4-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 9431041
1-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione
CID 2574513
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate
CID 7716962
2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7560364
5-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 17489940
N'-benzoyl-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbohydrazide
CID 78806087
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7632962
(5S)-3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-5-propylimidazolidine-2,4-dione
CID 26217537

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carboxylate (CID 30093547) is methyl 1-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carboxylate is COC(=O)c1ccc(=O)n(CC(=O)c2cc(C)n(Cc3cccs3)c2C)c1.
What is the InChIKey of methyl 1-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carboxylate?
The InChIKey is VHHMDOSZAGYQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-13-9-17(14(2)22(13)11-16-5-4-8-27-16)18(23)12-21-10-15(20(25)26-3)6-7-19(21)24/h4-10H,11-12H2,1-3H3.
What are the key properties of methyl 1-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carboxylate?
methyl 1-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carboxylate has a molecular weight of 384.46 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 30093547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).